1-ethyl-8-[(5-ethylfuran-2-yl)methyl]-3-(pyridin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 455724
• 分子式: C22H28N4O3
• 平均质量: 396.48272
• 单一同位素质量: 396.21614078
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1oc(cc1)CC)CC2)CC)Cc1ncccc1
• Canonical SMILES: CCN1C(=O)N(C(=O)C21CCN(CC2)Cc1ccc(o1)CC)Cc1ccccn1
• InChI: InChI=1S/C22H28N4O3/c1-3-18-8-9-19(29-18)16-24-13-10-22(11-14-24)20(27)25(21(28)26(22)4-2)15-17-7-5-6-12-23-17/h5-9,12H,3-4,10-11,13-16H2,1-2H3
• InChIKey: YKVJCNDMYQRCGC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-8-[(5-ethylfuran-2-yl)methyl]-3-(pyridin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-ethyl-8-[(5-ethylfuran-2-yl)methyl]-3-(pyridin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-ethyl-8-[(5-ethyl-2-furyl)methyl]-3-(2-pyridinylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.0699015
• LogD (pH = 7.4): 0.7157355
• Log P: 1.703969
• 摩尔折射率: 109.6897 cm^3
• 极化性: 42.245945 Å^3
• 极化表面积: 69.89 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.83
• LOG S: -3.67
• 极化表面积: 69.89 Å^2
• 可自由旋转的化学键: 4